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Figure 1. AI-Agent for material design. AI: Artificial Intelligence; QM9: Quantum Machine 9; C2DB: Computational 2D Materials Database; 2D: two-dimensional; VASP: Vienna Ab Initio Simulation Package; LAMMPS: Large-scale Atomic/Molecular Massively Parallel Simulator; RDKit: Open-Source Cheminformatics Software Toolkit; VASPKIT: VASP Toolkit; COSMO-RS: Conductor-like Screening Model for Real Solvents; GCGNN: Graph Convolutional Graph Neural Network; DimeNer++: Directional Message Passing Neural Network++; GCN: Graph Convolutional Networks; GAT: Graph Attention Networks; MCP: Model Context Protocol; QWEN3: Qwen3-235B-A22B-FP8 model.